Publication:
Computer simulation study of a porphyrazine monolayer at a water-gas interface: Structure and molecular orientation

1

Issued Date

2008-01-01

Resource Type

Article

ISSN

03744884

DOI

10.3938/jkps.52.1657

Other identifier(s)

2-s2.0-44649186181

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of the Korean Physical Society. Vol.52, No.5 (2008), 1657-1660

Suggested Citation

Sriprajak Krongsuk, Teerakiat Kerdcharoen, Alexander Borodin, Michael Kiselev Computer simulation study of a porphyrazine monolayer at a water-gas interface: Structure and molecular orientation. Journal of the Korean Physical Society. Vol.52, No.5 (2008), 1657-1660. doi:10.3938/jkps.52.1657 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/19901

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Title

Computer simulation study of a porphyrazine monolayer at a water-gas interface: Structure and molecular orientation

Author(s)

Sriprajak Krongsuk
 Teerakiat Kerdcharoen
 Alexander Borodin
 Michael Kiselev

Other Contributor(s)

Mahidol University
 G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences
 Khon Kaen University

Abstract

Molecular dynamics simulations were employed to study a porphyrazine (PzH2) monolayer at a water-gas interface. Five different surface densities, corresponding to a number of PzH2molecules of 10, 15, 20, 25 and 30 per an area of 3.77 × 3.77 nm2, were simulated at a constant volume and temperature (NVT-ensemble). The structure and the molecular orientation of the PzH2monolayer were investigated. The results revealed that increasing number of PzH2molecules affected not only the monolayer structure but also the layered structure of water. The presence of several PzH2orientations indicated that this monolayer was highly inhomogeneous.

Keyword(s)

Physics and Astronomy

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URI

https://repository.li.mahidol.ac.th/handle/123456789/19901

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